2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C₃₈H₃₂F₆N₄O — CID 153416551

About 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153416551) has the molecular formula C₃₈H₃₂F₆N₄O and a molecular weight of 674.69 g/mol. Its IUPAC name is 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 153416551
• Molecular Formula: C₃₈H₃₂F₆N₄O
• Molecular Weight: 674.69 g/mol
• Exact Mass: 674.25
• IUPAC Name: 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(C3C(C(F)(F)F)=CCC[C@@H]3C(F)(F)F)c2C)c1
• InChI: InChI=1S/C38H32F6N4O/c1-21-14-15-45-34(18-21)47-32-11-6-5-8-28(32)29-13-12-26(20-33(29)47)49-27-17-22(2)16-25(19-27)48-24(4)35(23(3)46-48)36-30(37(39,40)41)9-7-10-31(36)38(42,43)44/h5-6,8-9,11-20,31,36H,7,10H2,1-4H3/t31-,36?/m0/s1
• InChIKey: RPCCVVZPHMGVLS-BRKUKBBPSA-N
• XLogP: 10.93
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.69
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153416551) is 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(C3C(C(F)(F)F)=CCC[C@@H]3C(F)(F)F)c2C)c1.

What is the InChIKey of 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is RPCCVVZPHMGVLS-BRKUKBBPSA-N. The full InChI is InChI=1S/C38H32F6N4O/c1-21-14-15-45-34(18-21)47-32-11-6-5-8-28(32)29-13-12-26(20-33(29)47)49-27-17-22(2)16-25(19-27)48-24(4)35(23(3)46-48)36-30(37(39,40)41)9-7-10-31(36)38(42,43)44/h5-6,8-9,11-20,31,36H,7,10H2,1-4H3/t31-,36?/m0/s1.

What are the key properties of 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 674.69 g/mol, XLogP of 10.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153416551 — identifiers, structure, computed properties (public domain)

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